Lecture22_16938_Lecture 2_ 3_ 4 and 5

Unit 1
Unit Cell
Dr. Uday K. Ravella, School of Mech. Engg., LPU 1

Unit Cell Unit 1
 Crystal Structure: Unit Cell

The smallest structural unit of a crystal that
has all its symmetry and by repetition in
three dimensions makes up its full lattice.

Unit Cell Unit 1


Unit Cell Unit 1


Unit Cell Unit 1


Unit Cell Unit 1
 Important Parameters of a Unit Cell:

Unit cell is smallest repeatable entity that can be used to completely
represent a crystal structure.
It can be considered that a unit cell is the building block of the crystal
structure and defines the crystal structure by virtue of its geometry and the
atom positions within.

Unit Cell Unit 1
The type of atoms and their radii R,

Cell dimensions (Lattice spacing
a, b and c) in terms of,
Angle between the axis α, β, γ.

Unit Cell Unit 1
Number of atoms per unit cell (n). For an atom that is shared with m
adjacent unit cells, we only count a fraction of the atom, 1/m.
n = (1/8 x 8) + 1 = 2

Unit Cell Unit 1
CN, the coordination number, which is the number of closest neighbours to

which an atom is bonded.
CN = 6

Unit Cell Unit 1
APF, the atomic packing factor, which is the fraction of the volume of the cell
actually occupied by the hard spheres.
APF = Sum of atomic volumes/Volume of cell.

Crystal Systems Unit 1
 Crystal Systems
Only 7 crystal systems have been identified.

These 7 basic crystal systems are called Primitive lattices.
Unit cell of a primitive lattice contains atoms only the corners.

 Crystal Systems
Only 7 crystal systems have been identified.

These 7 basic crystal systems are called Primitive lattices.
Unit cell of a primitive lattice contains atoms only the corners.

Unit Cell Unit 1
 Crystal Systems
Bravais showed that there are 14 possible arrangement of points (atoms) in

the space known as Bravai’s lattices.

 Crystal Systems

14
 Crystal Systems

15
 Crystal Systems
To which Crystal System does this unit cell belongs to?
16
Unit 1
Crystallographic
Points & Directions

Crystallographic Directions & Planes Unit 1
 Point Co-ordinates
• The position of any point located in unit cell can be specified.
• It is done in terms of its coordinates as fractional multiples of unit cell edge lengths.
• Represented in terms of a, b, and c
q, r, s
18
• For the Unit cell shown in the following sketch, locate the point having coordinates
¼, 1, ½
19
• Specify point coordinates for all atom positions for a cubic unit cell with atoms at
cube corners and cube center
1) 0 0 0
2) 1 0 0
3) 1 1 0
4) 0 1 0
5) ½ ½ ½
6) 001
7) 101
8) 111
9) 011
20
 Crystallographic Directions
• A vector of convenient length is positioned such that it passes through the origin of
the coordinate system.
• The length of the vector projection on each of the three axis is determined, which
are measured in terms of unit cell dimensions a, b, and c.
1) 1 1 1
2) 1 1 0
3) 1 1 1
21
•These three No’s are multiplied or divided by common factor to reduce them to the
smallest integer values.
• The three indices are not separated by commas, are enclosed in square brackets,
thus: [uvw].
1) 1 1 1
2) 1 1 0
3) 1 1 1
22
• Find the indices of Direction 2.
Direction 2: [ 1 0 2]
23
• The u, v, and w integers correspond

to the reduced projections along the
x, y, and z axes respectively.
24
z
Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of
y unit cell dimensions a, b, and c
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas
x
[uvw]
ex: 1, 0, ½ => 2, 0, 1 => [ 201 ]
-1, 1, 1 => [ 111 ] where overbar represents a negative index
families of directions <uvw>

• Both negative and positive coordinates do exist. Negative indices are represented
by a bar over the appropriate index.
[ 1 1 0]
26
Find the Indices of direction A, B, C, D
A-
B-
C- [ 2 0 1]
D-
Direction A: Shift the origin at the tail of A

• Find the indices of A, B, C & D.
A-
B-
C-
D-
28
 Crystallographic Directions (HCP)
o In Hexagonal symmetry, there are no crystallographic equivalent sites

(so no same set of indices).
o So we use Miller- Bravias, co-ordinate

system using 4 axis system.
o Three parameters a1, a2, a3 lie on the same
plane (base plane), and are @ 120o to each
other.
o The Z axis is perpendicular to this base
plane.
29
o In Hexagonal symmetry, there are no

crystallographic equivalent sites (so no
same set of indices).
o For Convince, divide each lattice
parameter into three parts
[ a1 a2 a3 z]
[uvtw]
30
31
 Crystallographic Directions (HCP) Miller Indices :
o Conversion of four index system into three…
[uvtw] [ u' v ' w ']
32

o Convert the [111] direction in four direction system of Hexagonal crystals:
[ 1 1 2 3]
33

o Convert the above direction with the reduced scale coordinate system
[ 1 1 2 3]
34
o Draw the [111] direction within the

hexagonal unit cell which utilizes
(a1, a2, z) system.
[1 1 1]
35
o Determine the directional indices

(4 index system) of the following
hexagonal system
[ u' v ' w '] [uvtw]
36

hexagonal system
[ u' v ' w '] ?

[ 0 2 1]
37

hexagonal system
[ 2 4 2 3]
38

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Unit 1

Dr. Uday K. Ravella, School of Mech. Engg., LPU 1

 Crystal Structure: Unit Cell

Dr. Uday K. Ravella, School of Mech. Engg., LPU 2

 Crystal Structure: Unit Cell

Dr. Uday K. Ravella, School of Mech. Engg., LPU 3

 Crystal Structure: Unit Cell

Dr. Uday K. Ravella, School of Mech. Engg., LPU 4

 Crystal Structure: Unit Cell

Dr. Uday K. Ravella, School of Mech. Engg., LPU 5

 Important Parameters of a Unit Cell:

Dr. Uday K. Ravella, School of Mech. Engg., LPU 6

 Important Parameters of a Unit Cell:

The type of atoms and their radii R,

Dr. Uday K. Ravella, School of Mech. Engg., LPU 7

 Important Parameters of a Unit Cell:

Dr. Uday K. Ravella, School of Mech. Engg., LPU 8

 Important Parameters of a Unit Cell:

CN, the coordination number, which is the number of closest neighbours to

Dr. Uday K. Ravella, School of Mech. Engg., LPU 9

 Important Parameters of a Unit Cell:

Dr. Uday K. Ravella, School of Mech. Engg., LPU 10

Only 7 crystal systems have been identified.

Dr. Uday K. Ravella, School of Mech. Engg., LPU 11

Only 7 crystal systems have been identified.

Bravais showed that there are 14 possible arrangement of points (atoms) in

Dr. Uday K. Ravella, School of Mech. Engg., LPU 13

Bravais showed that there are 14 possible arrangement of points (atoms) in

Bravais showed that there are 14 possible arrangement of points (atoms) in

Dr. Uday K. Ravella, School of Mech. Engg., LPU 17

• Find the indices of Direction 2.

• The u, v, and w integers correspond

ex: 1, 0, ½ => 2, 0, 1 => [ 201 ]

-1, 1, 1 => [ 111 ] where overbar represents a negative index

families of directions <uvw>

Direction A: Shift the origin at the tail of A

 Crystallographic Directions (HCP)

o In Hexagonal symmetry, there are no crystallographic equivalent sites

o So we use Miller- Bravias, co-ordinate

 Crystallographic Directions (HCP)

o In Hexagonal symmetry, there are no

 Crystallographic Directions (HCP)

 Crystallographic Directions (HCP) Miller Indices :

o Conversion of four index system into three…

[uvtw] [ u' v ' w ']

 Crystallographic Directions (HCP) Miller Indices :

 Crystallographic Directions (HCP) Miller Indices :

 Crystallographic Directions (HCP) Miller Indices :

o Draw the [111] direction within the

 Crystallographic Directions (HCP) Miller Indices :

o Determine the directional indices

[ u' v ' w '] [uvtw]

 Crystallographic Directions (HCP) Miller Indices :

o Determine the directional indices

[ u' v ' w '] ?

 Crystallographic Directions (HCP) Miller Indices :

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